4-(2-aminooxetan-2-yl)icosane-3,3-diol

C23H47NO3 — CID 69342554

IUPAC4-(2-aminooxetan-2-yl)icosane-3,3-diol
SMILESCCCCCCCCCCCCCCCCC(C(O)(O)CC)C1(N)CCO1
InChIInChI=1S/C23H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(25,26)4-2)22(24)19-20-27-22/h21,25-26H,3-20,24H2,1-2H3
InChIKeyYYRBWRYJUGXRLN-UHFFFAOYSA-N
MW385.63 g/mol
LogP5.64
Rot. Bonds18

About 4-(2-aminooxetan-2-yl)icosane-3,3-diol

4-(2-aminooxetan-2-yl)icosane-3,3-diol (PubChem CID 69342554) has the molecular formula C23H47NO3 and a molecular weight of 385.63 g/mol. Its IUPAC name is 4-(2-aminooxetan-2-yl)icosane-3,3-diol.

Molecular Properties

Compound Name4-(2-aminooxetan-2-yl)icosane-3,3-diol
PubChem CID69342554
Molecular FormulaC23H47NO3
Molecular Weight385.63 g/mol
Exact Mass385.36
IUPAC Name4-(2-aminooxetan-2-yl)icosane-3,3-diol
SMILESCCCCCCCCCCCCCCCCC(C(O)(O)CC)C1(N)CCO1
InChIInChI=1S/C23H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(25,26)4-2)22(24)19-20-27-22/h21,25-26H,3-20,24H2,1-2H3
InChIKeyYYRBWRYJUGXRLN-UHFFFAOYSA-N
XLogP5.64
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.63
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(11Z,14Z)-4-(2-aminooxetan-2-yl)icosa-11,14-diene-3,3-diol
CID 70019034
2-octadecan-4-yloxetan-2-amine;hydrochloride
CID 173398380
2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine
CID 66992914
4-methyldodecane-3,3-diol
CID 152575890
2-(2-pentadecyloctadecyl)oxetan-2-ol
CID 69327091
4-ethylundecane-3,3-diol
CID 156789030
1-(4-methoxyoxan-4-yl)undecan-1-ol
CID 116753924
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
3-aminohenicosane-3,4-diol
CID 87769820
14-aminohexacosane-13,13-diol
CID 19607501
(1S,3S)-1-(1-aminocyclopropyl)hexadecane-1,3-diol
CID 70685989
2-aminotetradecane-1,1,1-triol;hydrochloride
CID 173374049

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminooxetan-2-yl)icosane-3,3-diol?
The IUPAC name of 4-(2-aminooxetan-2-yl)icosane-3,3-diol (CID 69342554) is 4-(2-aminooxetan-2-yl)icosane-3,3-diol.
What is the SMILES notation for 4-(2-aminooxetan-2-yl)icosane-3,3-diol?
The canonical SMILES for 4-(2-aminooxetan-2-yl)icosane-3,3-diol is CCCCCCCCCCCCCCCCC(C(O)(O)CC)C1(N)CCO1.
What is the InChIKey of 4-(2-aminooxetan-2-yl)icosane-3,3-diol?
The InChIKey is YYRBWRYJUGXRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(25,26)4-2)22(24)19-20-27-22/h21,25-26H,3-20,24H2,1-2H3.
What are the key properties of 4-(2-aminooxetan-2-yl)icosane-3,3-diol?
4-(2-aminooxetan-2-yl)icosane-3,3-diol has a molecular weight of 385.63 g/mol, XLogP of 5.64, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminooxetan-2-yl)icosane-3,3-diol is sourced from PubChem (CID 69342554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).